ACCESSION: MSBNK-BAFG-CSL23111011703
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 10,11-Dihydro-10,11-epoxycarbamazepine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
CH$LINK: CAS 36507-30-9
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.593 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0wb9-9300000000-c781da8f1dca8716872f
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  37.0072 0.8 20
  39.0229 1.7 44
  44.013 1.8 47
  49.0076 2.4 62
  50.0154 12.6 330
  51.0229 15.9 416
  52.0304 1 26
  59.9993 1.4 36
  61.0075 6.4 167
  62.0153 9.7 254
  63.0229 14 367
  64.0175 0.7 18
  65.0383 1 26
  73.0075 4.7 123
  74.0153 38.1 999
  75.0229 20.9 548
  76.0177 1.7 44
  76.0308 5.2 136
  77.039 10.2 267
  78.0456 1.4 36
  83.9991 1.2 31
  85.007 3 78
  86.0152 10.7 280
  87.0233 8.4 220
  88.0185 1 26
  88.0308 0.7 18
  89.0383 5.2 136
  97.0067 2.4 62
  98.0151 19.7 516
  99.0226 9.5 249
  100.0298 3.5 91
  101.0391 2 52
  102.0341 1 26
  102.0462 3.3 86
  109.009 1.9 49
  110.0152 5.7 149
  111.0105 0.6 15
  111.0215 1.8 47
  112.0206 0.7 18
  113.0382 2.5 65
  114.0394 0.5 13
  115.0545 0.8 20
  122.0155 2.4 62
  123.0095 0.6 15
  123.0226 1.7 44
  124.0323 0.9 23
  125.0381 3.8 99
  126.0467 6.7 175
  127.0448 1.7 44
  128.0483 0.6 15
  137.0387 1.8 47
  138.0374 0.6 15
  139.0569 0.9 23
  140.0503 1.1 28
  149.0384 3 78
  150.0464 18.5 485
  151.0541 6.8 178
  152.0576 3.4 89
  161.0395 0.7 18
  162.0462 1.1 28
  163.0548 1.1 28
  164.0451 0.6 15
  175.0411 1.6 41
  176.0496 1.9 49
  177.0569 2.3 60
  178.0672 1.4 36
  188.05 0.5 13
//